Experimental and Theoretical Investigation of a β-Diketiminate Schiff Base Derivative

Abstract

A new β-diketiminate compound (I) was isolated, and its structure was determined by single-crystal X-ray diffraction study. The molecule crystallizes as a salt in the monoclinic system, and the crystal structure is stabilized by intermolecular N─H···Cl hydrogen bonds. The structural and energetic properties were examined using HSEH1PBE density functional method with cc-pvdz basis set. The optimized structure represents well the experimental structure. In addition, the noncovalent interactions have been also analyzed using Hirshfeld surface analysis. Hirshfeld surface analysis shows that H···H and H···Cl/Cl···H interactions contribute to about 94% of the total intermolecular interactions. Frontier molecular orbitals (HOMO-LUMO), their energy gap and associated parameters were determined.

Keywords

• β-diketiminate
• crystal structure
• DFT
• Hirshfeld surface

Thanks

The support of Dr. Erkan FIRINCI is appreciated. In addition, for the X-ray data collection, I would like to thank to the support of the Crystallography Laboratory Unit supported by the University Research Fund (Project No: PYO.FEN.1906.19.001) from Ondokuz Mayıs University. I also thank Amasya University for providing the access to GaussView 5.0 and Gaussian 09W software packages.

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